Gaussian 09 GINC-KIMIK2023 CBGUSER 000224787 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,5,10,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OOO1O1C3C3CC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;;s3s5s8;s1s8;s2s4s6;s8;s10;s12;s13s14;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2113.inp" -scrdir="/scratch/" chk=000224787.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 7 8 8 8 10 12 12 13 13 14 14 15 6 10 7 11 9 11 6 7 9 11 16 17 9 10 12 13 14 18 15 19 15 20 21 1.3565 1.4132 1.4846 1.3943 1.2104 1.1924 1.3555 1.4957 1.4718 1.5163 1.1038 1.1038 1.4879 1.404 1.4101 1.4024 1.3908 1.0957 1.392 1.0896 1.4072 1.0901 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 6 6 7 1 1 5 2 2 2 5 5 16 9 9 10 3 3 5 1 1 8 2 2 4 8 8 14 10 10 15 12 12 15 13 13 14 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 7 9 9 5 11 11 5 16 17 16 17 17 10 12 12 5 8 8 8 13 13 4 6 6 14 18 18 15 19 19 15 20 20 14 21 21 114.0632 111.1427 109.1865 122.2111 128.6024 127.4466 122.1711 110.3822 104.2224 105.4808 105.482 114.5723 114.5783 111.3519 122.018 120.5628 117.4192 124.6374 124.3895 110.973 123.2881 113.4172 123.2947 121.1132 105.0662 133.8206 120.4226 118.4425 121.135 117.6358 120.2426 122.1215 120.5155 119.9846 119.4999 120.7122 119.6481 119.6397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 6 6 11 11 11 7 7 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 5 5 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 8 8 18 18 10 10 19 19 12 12 20 20 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 6 6 10 10 7 7 7 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 11 8 13 5 16 17 4 6 1 11 1 11 2 16 17 2 16 17 3 8 3 8 2 4 2 4 3 5 3 5 1 13 1 13 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 21 -0.0076 179.985 0.0009 -179.988 -0.0068 -121.0268 121.0206 179.9706 0.0136 -179.9942 0.0125 -0.0103 179.9964 -0.004 114.7465 -114.7588 -179.9866 -65.2361 65.2586 179.9173 0.0308 -0.1022 -179.9886 179.9899 0.0409 -0.0164 -179.9654 -179.9235 -0.0367 0.0892 179.9759 0.0232 -179.9891 -179.9891 -0.0013 179.99 -0.0097 0.0021 -179.9976 179.9876 -0.0063 -0.0013 -179.9951 -0.0003 179.9999 179.9994 -0.0005 0.0032 -179.9967 179.9969 -0.0029 -0.0025 179.9974 179.9974 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27828 LenC2= 4852 LenP2D= 17054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00779 0.00930 0.01035 0.01255 0.01326 0.01585 0.01640 0.01822 0.01901 0.01982 0.02052 0.02064 0.02095 0.02110 0.02130 0.02149 0.05903 0.07273 0.11002 0.11173 0.15760 0.16001 0.16005 0.16013 0.19827 0.22000 0.22633 0.24231 0.24527 0.25000 0.25000 0.25006 0.25205 0.27174 0.29727 0.31708 0.32601 0.33262 0.33297 0.33309 0.34163 0.34483 0.34571 0.34809 0.34879 0.39599 0.41455 0.42252 0.43471 0.44424 0.45287 0.46152 0.47255 0.50326 0.52853 0.79407 1.08135 RFO step: Lambda=-3.80889190D-06. 1 2 3 0.00112435 0.00000291 0.00000000 0.00000255 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.59149 2.68958 2.83000 2.69831 2.40484 2.33886 2.59189 2.84431 2.76682 2.82102 2.08508 2.08508 2.82527 2.69486 2.68525 2.66230 2.65353 2.06928 2.65858 2.06654 2.68855 2.06824 2.06891 2.01461 1.91995 1.89040 2.13375 2.25904 2.20579 2.12787 1.94953 1.82786 1.88340 1.88335 1.97785 1.97780 1.90745 2.12637 2.10207 2.05474 2.16431 2.16227 1.95660 2.12926 2.01883 2.13510 2.16063 1.83704 2.28552 2.10751 2.04831 2.12736 2.06934 2.08143 2.13242 2.09621 2.09659 2.09038 2.10346 2.08560 2.09412 0.00023 -3.14120 -0.00019 3.14126 0.00024 -2.11176 2.11216 -3.14114 -0.00026 -3.14147 -0.00002 0.00026 -3.14148 -0.00013 2.04823 -2.04840 3.14132 -1.09351 1.09304 -3.14041 -0.00071 0.00134 3.14105 -3.14155 -0.00074 0.00018 3.14099 3.14045 0.00073 -0.00129 -3.14100 -0.00032 3.14142 3.14141 -0.00003 -3.14141 0.00010 0.00004 3.14156 -3.14145 0.00012 0.00000 3.14157 -0.00003 3.14156 -3.14154 0.00005 0.00001 3.14159 -3.14155 0.00003 0.00000 -3.14157 -3.14158 0.00003 0.00011 -0.00024 -0.00019 0.00012 0.00041 -0.00097 -0.00001 -0.00006 0.00000 0.00014 -0.00003 -0.00003 -0.00033 0.00002 -0.00005 0.00008 -0.00010 0.00000 -0.00003 -0.00004 -0.00010 -0.00002 -0.00001 0.00017 -0.00002 -0.00007 -0.00010 0.00016 -0.00021 0.00019 0.00002 0.00014 -0.00010 -0.00010 -0.00001 0.00001 0.00005 -0.00020 0.00024 -0.00004 -0.00029 0.00000 0.00029 0.00005 -0.00007 0.00002 -0.00044 -0.00007 0.00052 0.00002 -0.00001 -0.00001 -0.00006 0.00011 -0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00017 -0.00014 0.00022 0.00062 0.00023 0.00018 -0.00014 -0.00060 -0.00084 0.00006 0.00006 -0.00063 0.00008 -0.00010 -0.00010 -0.00006 -0.00001 -0.00006 -0.00003 -0.00020 -0.00004 -0.00002 -0.00008 0.00003 -0.00009 -0.00012 0.00021 -0.00010 -0.00009 0.00020 -0.00008 0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00023 0.00020 0.00002 -0.00023 -0.00018 0.00041 0.00011 -0.00002 -0.00009 -0.00018 -0.00005 0.00023 -0.00001 -0.00014 0.00014 0.00004 0.00008 -0.00011 0.00001 0.00004 -0.00005 0.00003 -0.00005 0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00006 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00013 -0.00008 0.00015 -0.00006 0.00000 -0.00008 0.00002 -0.00007 -0.00013 0.00008 -0.00014 0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00051 -0.00051 0.00033 0.00043 -0.00089 -0.00002 -0.00012 0.00016 0.00070 -0.00011 -0.00010 -0.00084 0.00009 -0.00005 0.00025 -0.00017 0.00002 0.00000 -0.00010 -0.00014 -0.00002 0.00000 0.00085 -0.00013 -0.00030 -0.00034 0.00064 -0.00088 0.00078 0.00010 0.00056 -0.00082 -0.00064 0.00008 0.00025 0.00045 -0.00085 0.00099 -0.00013 -0.00116 0.00004 0.00113 0.00009 -0.00023 0.00014 -0.00178 -0.00022 0.00200 0.00003 -0.00002 -0.00001 -0.00021 0.00057 -0.00035 0.00013 -0.00017 0.00003 0.00005 -0.00002 -0.00003 -0.00093 -0.00157 0.00076 0.00128 -0.00098 -0.00096 -0.00071 -0.00185 0.00106 -0.00043 0.00015 -0.00096 -0.00037 0.00049 -0.00011 0.00078 0.00106 0.00046 0.00135 -0.00429 0.00271 -0.00493 0.00206 -0.00021 0.00299 -0.00076 0.00244 0.00416 -0.00282 0.00472 -0.00226 0.00122 0.00066 0.00068 0.00012 -0.00068 -0.00040 -0.00015 0.00014 -0.00056 -0.00043 -0.00003 0.00010 0.00009 0.00012 -0.00021 -0.00017 -0.00003 0.00003 -0.00016 -0.00010 0.00000 -0.00006 -0.00003 -0.00009 0.00030 -0.00067 -0.00065 0.00054 0.00105 -0.00066 0.00016 -0.00026 -0.00044 -0.00015 -0.00005 -0.00005 -0.00148 0.00016 -0.00015 0.00015 -0.00024 0.00000 -0.00006 -0.00013 -0.00034 -0.00006 -0.00002 0.00077 -0.00011 -0.00040 -0.00045 0.00085 -0.00098 0.00068 0.00030 0.00048 -0.00079 -0.00062 0.00008 0.00024 0.00049 -0.00108 0.00119 -0.00011 -0.00140 -0.00015 0.00154 0.00020 -0.00025 0.00004 -0.00196 -0.00027 0.00223 0.00002 -0.00016 0.00013 -0.00018 0.00064 -0.00047 0.00014 -0.00013 -0.00001 0.00008 -0.00007 0.00000 -0.00091 -0.00153 0.00074 0.00125 -0.00095 -0.00090 -0.00072 -0.00180 0.00103 -0.00041 0.00015 -0.00092 -0.00036 0.00047 -0.00014 0.00079 0.00103 0.00042 0.00135 -0.00415 0.00263 -0.00478 0.00200 -0.00020 0.00291 -0.00074 0.00237 0.00404 -0.00274 0.00458 -0.00219 0.00118 0.00064 0.00066 0.00011 -0.00066 -0.00039 -0.00014 0.00013 -0.00054 -0.00042 -0.00003 0.00009 0.00008 0.00012 -0.00020 -0.00017 -0.00003 0.00003 -0.00016 -0.00010 0.00001 -0.00006 -0.00003 -0.00009 2.59179 2.68891 2.82935 2.69885 2.40590 2.33820 2.59205 2.84405 2.76637 2.82087 2.08503 2.08504 2.82379 2.69502 2.68510 2.66245 2.65330 2.06928 2.65852 2.06641 2.68820 2.06818 2.06889 2.01538 1.91984 1.89000 2.13329 2.25989 2.20481 2.12855 1.94983 1.82834 1.88262 1.88274 1.97793 1.97804 1.90794 2.12530 2.10326 2.05463 2.16291 2.16213 1.95813 2.12946 2.01858 2.13514 2.15867 1.83677 2.28775 2.10754 2.04815 2.12749 2.06916 2.08207 2.13195 2.09635 2.09646 2.09037 2.10354 2.08553 2.09411 -0.00068 3.14045 0.00055 -3.14068 -0.00071 -2.11266 2.11144 3.14025 0.00077 3.14130 0.00013 -0.00067 3.14135 0.00034 2.04809 -2.04761 -3.14084 -1.09309 1.09439 3.13862 0.00192 -0.00344 -3.14013 3.14143 0.00217 -0.00057 -3.13982 -3.13870 -0.00200 0.00329 3.13999 0.00086 -3.14112 -3.14112 0.00009 3.14111 -0.00029 -0.00010 -3.14150 3.14120 -0.00030 -0.00003 -3.14153 0.00005 -3.14151 3.14144 -0.00012 -0.00002 -3.14157 3.14148 -0.00007 0.00001 3.14156 3.14157 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000970 0.000143 0.005858 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.974297e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 7 8 8 8 10 12 12 13 13 14 14 15 6 10 7 11 9 11 6 7 9 11 16 17 9 10 12 13 14 18 15 19 15 20 21 1.3714 1.4233 1.4976 1.4279 1.2726 1.2377 1.3716 1.5051 1.4641 1.4928 1.1034 1.1034 1.4951 1.4261 1.421 1.4088 1.4042 1.095 1.4069 1.0936 1.4227 1.0945 1.0948 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 6 6 7 1 1 5 2 2 2 5 5 16 9 9 10 3 3 5 1 1 8 2 2 4 8 8 14 10 10 15 12 12 15 13 13 14 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 7 9 9 5 11 11 5 16 17 16 17 17 10 12 12 5 8 8 8 13 13 4 6 6 14 18 18 15 19 19 15 20 20 14 21 21 115.4286 110.0049 108.3118 122.2547 129.4335 126.3824 121.9177 111.6999 104.7285 107.911 107.9082 113.3225 113.3196 109.2888 121.8321 120.4399 117.728 124.006 123.8891 112.1048 121.9975 115.6704 122.3321 123.7947 105.2547 130.9505 120.7517 117.3596 121.8887 118.5645 119.2571 122.1784 120.1041 120.1259 119.7699 120.5196 119.4963 119.9841 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 6 6 11 11 11 7 7 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 5 5 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 8 8 18 18 10 10 19 19 12 12 20 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 6 6 10 10 7 7 7 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 11 8 13 5 16 17 4 6 1 11 1 11 2 16 17 2 16 17 3 8 3 8 2 4 2 4 3 5 3 5 1 13 1 13 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 0.0133 180.0225 -0.0108 -180.019 0.014 -120.9949 121.018 180.0259 -0.0146 180.0069 -0.0014 0.0146 180.0063 -0.0074 117.355 -117.3649 -180.0159 -62.6534 62.6266 180.0675 -0.0405 0.077 -180.031 180.0022 -0.0425 0.0101 -180.0346 -180.0657 0.0421 -0.074 180.0338 -0.0185 -180.0097 -180.0105 -0.0016 180.0104 0.0059 0.0025 -180.0021 180.0084 0.0067 0.0001 -180.0016 -0.0018 -180.0021 180.003 0.0027 0.0007 -180.0003 180.0024 0.0014 0.0001 180.0011 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 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147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85929 0.95326 0.89672 0.99725 1.19765 1.25347 0.13927 0.33176 0.43516 1.13244 0.85922 0.96026 0.87905 1.17303 0.97213 1.26553 0.36986 0.13239 0.45918 1.13243 0.85923 0.97259 0.84157 1.33959 1.08567 0.98394 0.43357 0.18624 0.33976 1.13247 0.85916 0.97948 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0.20903 0.51639 0.23895 0.51549 0.23904 4.6557 0.4644 0.0017 4.6788 -83.9212 -92.7747 -84.0028 -15.0636 -0.0005 0.0054 2.9784 -5.8751 2.8967 -15.0636 -0.0005 0.0054 113.7078 -28.7063 -0.0653 18.5742 32.5367 -0.0194 -17.4510 1.3399 -0.0108 -0.0001 -2816.4095 -1125.1440 -89.7151 -130.1011 -0.0852 -88.4643 0.0166 -0.0808 -0.0051 -614.1314 -497.2323 -182.8821 0.0138 -0.0200 3.5384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,7,8,5,10,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OOO1O1C3C3CC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;;s3s5s8;s1s8;s2s4s6;s8;s10;s12;s13s14;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631277 0.000000 4.241927 4.522215 0.000000 3.037694 2.353008 5.992762 0.000000 2.448107 2.377882 2.418123 3.575305 0.000000 1.371356 2.321430 3.655301 2.486406 1.371571 0.000000 3.671577 1.497572 3.133757 3.583656 1.505145 2.333216 0.000000 2.492041 4.749455 2.444676 5.202058 2.454865 2.767899 3.922714 0.000000 2.969436 3.818572 1.272587 4.919749 1.464136 2.483616 2.684903 1.495068 0.000000 1.423264 4.661495 3.726435 4.443704 2.801924 2.362721 4.276353 1.426056 2.553015 0.000000 2.504758 1.427885 4.786787 1.237672 2.371460 1.492817 2.396799 4.255599 3.769400 3.767993 0.000000 3.761475 6.130349 2.929423 6.601249 3.783544 4.186948 5.181098 1.420972 2.531211 2.436893 5.676153 0.000000 2.397437 5.950114 4.925220 5.343988 4.209038 3.628835 5.673599 2.483432 3.855401 1.408828 4.901292 2.841474 0.000000 4.224870 7.157799 4.332319 7.242023 4.908573 5.008193 6.376881 2.455889 3.823338 2.803017 6.484733 1.404189 2.456891 0.000000 3.690789 7.079041 5.157152 6.700602 5.076606 4.782608 6.581202 2.844372 4.339438 2.420631 6.157894 2.449474 1.406861 1.422718 0.000000 4.374558 2.115777 3.264619 4.241973 2.190412 3.092783 1.103379 4.397731 3.082363 4.882341 3.124227 5.552007 6.269942 6.797085 7.100702 0.000000 4.374639 2.115739 3.265057 4.241879 2.190376 3.092820 1.103377 4.397925 3.082164 4.882534 3.124353 5.552347 6.270254 6.797508 7.101112 1.799778 0.000000 4.640643 6.507087 2.584603 7.302538 4.131649 4.825373 5.362189 2.156013 2.700273 3.419169 6.273859 1.095013 3.936129 2.189828 3.455113 5.612758 5.613069 0.000000 2.580857 6.203579 5.866806 5.171266 4.804603 3.944422 6.181441 3.461754 4.717369 2.164858 4.985036 3.934689 1.093568 3.461396 2.194044 6.820568 6.820866 5.029068 0.000000 5.319012 8.189651 5.001279 8.335858 5.894734 6.081364 7.330318 3.447051 4.700616 3.897453 7.564152 2.170781 3.443793 1.094467 2.183635 7.699104 7.699572 2.532025 4.364957 0.000000 4.562590 8.066670 6.231588 7.492333 6.140106 5.750719 7.641638 3.939178 5.434239 3.414562 7.064116 3.439488 2.166709 2.186235 1.094818 8.167809 8.168263 4.362375 2.528449 2.513288 0.000000 1.2268301 0.4577347 0.3340771 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 159 159 159 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27828 LenC2= 4848 LenP2D= 16988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -722.485277487712 -721.817685150422 0.667592337290 -722.335399839930 -0.517714689508 -722.691885086927 -0.356485246997 -722.717505905582 -0.025620818655 -722.752945823933 -0.035439918352 -722.757705161640 -0.004759337706 -722.758426146587 -0.000720984948 -722.758465843489 -0.000039696901 -722.758479694734 -0.000013851246 -722.758480741685 -0.000001046951 -722.758562020482 -0.000081278797 -722.758562234439 -0.000000213957 -722.758562190253 0.000000044187 -722.758562261385 -0.000000071132 -722.758562270506 -0.000000009121 -722.758562271200 -0.000000000694 -722.758562271252 -0.000000000053 -722.758562271271 -0.000000000019 -722.758562271274 -0.000000000003 -722.758562271 20 7.202943481553e+02 -3.539055983221e+03 1.171001121945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83170411e+00 1.82690213e-01 6.74201910e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000944832 -0.001692169 0.000002539 -0.011273656 0.014527142 -0.000023936 0.009106843 0.086994947 0.000015166 -0.024026406 -0.072573227 -0.000023278 0.007139284 0.013850105 0.000100780 -0.022557547 -0.011097350 -0.000034063 -0.008531998 0.000621757 -0.000022602 -0.000296303 0.006133195 0.000087091 -0.013729935 -0.078459969 -0.000175108 0.000208241 -0.018846206 -0.000005060 0.035178978 0.050011615 0.000075236 0.001725837 0.010070735 0.000001428 -0.000296662 -0.001806752 -0.000007529 0.010411690 0.005181203 -0.000005950 0.010138202 -0.009278944 0.000003282 0.003534557 0.004265585 -0.002404756 0.003540207 0.004260423 0.002415606 -0.001669026 -0.000273990 0.000000134 -0.001866241 -0.001757370 0.000000792 0.002864040 0.001135900 -0.000001100 0.001344726 -0.001266632 0.000001330 0.086994947 0.020232164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.770719364521 -722.770718996638 0.000000367884 -722.770696674091 0.000022322547 -722.770758432543 -0.000061758452 -722.770764541663 -0.000006109120 -722.770764706004 -0.000000164341 -722.770764767942 -0.000000061938 -722.770764778583 -0.000000010641 -722.770764779027 -0.000000000444 -722.770764779085 -0.000000000058 -722.770764779098 -0.000000000013 -722.770764779 11 7.195265034670e+02 -3.519695811618e+03 1.161791557941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.874588 -18.829949 -18.785536 -18.768890 -10.056526 -10.023354 -10.015917 -10.015657 -9.993972 -9.965061 -9.957222 -9.948553 -9.946328 -9.941981 -9.941214 -1.063220 -1.026721 -0.967584 -0.962126 -0.821770 -0.792258 -0.735967 -0.724581 -0.690016 -0.643615 -0.620955 -0.576334 -0.549579 -0.533390 -0.517284 -0.475487 -0.474782 -0.455069 -0.442151 -0.433416 -0.429962 -0.416872 -0.393793 -0.392665 -0.386799 -0.370116 -0.368853 -0.358410 -0.350228 -0.339816 -0.330574 -0.283277 -0.272532 -0.264122 -0.254612 -0.244015 -0.226405 -0.136135 -0.092159 -0.069068 -0.028771 0.006042 0.019843 0.026773 0.069306 0.088168 0.094877 0.108413 0.112539 0.121288 0.124053 0.133215 0.160461 0.172875 0.176089 0.177691 0.189383 0.196843 0.210707 0.212800 0.230680 0.240872 0.245866 0.254774 0.259431 0.262740 0.277672 0.290367 0.304138 0.311671 0.315858 0.327645 0.332037 0.332950 0.342718 0.346211 0.353916 0.367105 0.376412 0.390334 0.407445 0.411494 0.414980 0.425711 0.428924 0.464049 0.469224 0.473118 0.478658 0.498867 0.511168 0.528364 0.567746 0.584224 0.595825 0.615164 0.632432 0.670429 0.712423 0.724239 0.727101 0.734316 0.769636 0.788197 0.809170 0.822365 0.829117 0.835326 0.837240 0.850837 0.886229 0.927767 0.931732 0.943357 0.960570 0.978483 1.030441 1.067588 1.074251 1.080161 1.099873 1.115817 1.131797 1.180157 1.217843 1.274597 1.292828 1.450795 1.612122 1.661710 1.703510 1.734002 22.219111 22.410592 22.462818 22.500574 22.529920 22.540102 22.572135 22.637844 22.647713 22.708815 22.738872 41.464518 41.483625 41.522868 41.543356 29.114839 29.116387 29.116801 29.117369 15.955846 15.952239 15.954795 15.954875 15.957399 15.950990 15.952486 15.955871 15.954059 15.954190 15.955721 2.543424 2.481552 2.690469 2.634860 1.582060 1.912768 1.730884 1.688131 1.771230 1.668667 1.794119 1.612288 1.802976 1.713195 1.641480 1.530545 1.184008 1.634575 1.443156 1.460412 1.528522 1.364603 1.424643 2.344419 2.432554 1.870657 1.663865 1.548202 1.222126 2.105715 2.053203 1.763505 2.011553 1.350069 2.447116 1.753580 2.394257 2.047713 1.640270 1.581963 2.126266 2.532337 2.006470 2.264730 1.443365 2.018668 1.521278 1.278143 1.302484 2.134832 2.193531 1.471722 1.909009 2.066618 1.699729 1.455150 1.454660 1.731805 1.112158 1.945312 1.714923 1.199803 1.762738 1.289760 1.501042 2.007722 1.281125 1.298660 2.063323 2.204761 2.017384 1.310025 2.201222 1.959696 1.444387 1.922867 1.585682 1.371679 2.182251 1.929818 2.012381 1.454059 2.160390 1.466697 2.351787 2.890213 1.514457 2.269043 2.051947 1.509217 2.830573 3.134833 2.050270 3.270713 2.119594 2.428480 2.974380 2.759006 2.396342 2.635553 2.239889 2.703759 2.643244 2.602643 2.667265 2.381500 2.681039 2.720183 2.658835 2.564008 2.755844 2.778804 2.924802 2.816865 2.652315 2.919318 2.911063 3.011477 2.579861 3.016136 2.954849 2.788874 2.866451 2.717271 2.947510 2.721874 2.980294 2.960849 5.041860 5.228077 5.322718 5.368514 57.411133 57.408494 57.408459 57.408858 57.395920 57.402067 57.400296 57.398765 57.397159 57.391709 57.381986 105.848956 105.843240 105.841808 105.841877 7.195265034670D+02 PT560.700S Fri 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85930 0.95317 0.89978 0.98929 1.19788 1.25041 0.14821 0.33749 0.43709 1.13250 0.85918 0.96320 0.89231 1.16146 0.95854 1.26374 0.37007 0.14936 0.45849 1.13255 0.85914 0.97678 0.86790 1.33727 1.04193 0.98088 0.45244 0.21302 0.35662 1.13257 0.85908 0.98378 0.85635 1.27019 1.08435 1.00929 0.39150 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C H H H H H H -0.204933 -0.208846 -0.218522 -0.182495 0.190483 -0.075357 -0.422736 0.206956 0.060449 0.205343 0.200904 -0.349735 -0.337985 -0.238438 -0.204985 0.266359 0.266350 0.283835 0.275511 0.243356 0.244486 0.00000 1.86462182e+00 1.45709884e-01 -1.35456733e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7394 0.3704 -0.0003 4.7538 -83.1842 -93.8197 -84.5865 -15.7845 0.0015 -0.0047 4.0126 -6.6229 2.6103 -15.7845 0.0015 -0.0047 118.9240 -28.6796 -0.0494 19.6484 33.1167 -0.0033 -16.8459 1.5823 -0.0229 -0.0027 -2835.9656 -1165.9338 -90.6987 -132.2927 0.0644 -96.5205 -0.0554 -0.0386 -0.0156 -623.5115 -505.9827 -189.0846 -0.0159 -0.0076 3.7614 0 -722.7707648 5.569E-9 2.902E-4 2.9832957,-4.9239776,1.940682,-11.7353538,0.0011125,-0.0034832 C01 [X(C11H6O4)] 1.8646218 0.1457099 -0.0001355 @ 0.000436808 0.000209179 -0.000000801 -0.000150779 0.000232611 0.000024067 -0.000071228 0.000421723 -0.000086927 0.000011678 0.001056336 0.000031923 -0.000072923 0.000372246 -0.000077003 -0.000213611 0.000110677 0.000024625 0.000061638 -0.000150957 -0.000001580 -0.000005644 0.000539963 -0.000072498 0.000299487 -0.001101825 0.000233577 -0.000283714 0.000004949 0.000002056 0.000083136 -0.001261771 -0.000076258 0.000084539 -0.000172951 -0.000008427 -0.000052111 -0.000151172 0.000001379 -0.000096846 -0.000064473 0.000005303 -0.000002655 0.000096696 -0.000001405 -0.000040434 -0.000087202 0.000016273 -0.000043248 -0.000086597 -0.000016549 0.000000483 0.000003141 0.000001840 0.000079904 0.000025661 0.000000502 -0.000019370 0.000002917 0.000000637 -0.000005112 0.000000850 -0.000000734 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,7,8,5,10,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OOO1O1C3C3CC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;;s3s5s8;s1s8;s2s4s6;s8;s10;s12;s13s14;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000224787 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H6O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,5,10,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OOO1O1C3C3CC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;;s3s5s8;s1s8;s2s4s6;s8;s10;s12;s13s14;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8346.inp" -scrdir="/scratch/" chk=000224787-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001262 0.000291 0.006173 0.001192 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.730190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.6069648269 162 384 162 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,7,8,5,10,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OOO1O1C3C3CC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;;s3s5s8;s1s8;s2s4s6;s8;s10;s12;s13s14;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631277 0.000000 4.241927 4.522215 0.000000 3.037693 2.353008 5.992761 0.000000 2.448107 2.377883 2.418122 3.575305 0.000000 1.371356 2.321430 3.655300 2.486407 1.371570 0.000000 3.671577 1.497573 3.133756 3.583657 1.505144 2.333216 0.000000 2.492042 4.749456 2.444676 5.202059 2.454865 2.767899 3.922714 0.000000 2.969436 3.818572 1.272587 4.919749 1.464136 2.483616 2.684903 1.495068 0.000000 1.423265 4.661495 3.726435 4.443705 2.801925 2.362721 4.276353 1.426056 2.553015 0.000000 2.504758 1.427884 4.786786 1.237672 2.371459 1.492817 2.396799 4.255599 3.769400 3.767993 0.000000 3.761476 6.130350 2.929423 6.601249 3.783544 4.186948 5.181097 1.420972 2.531211 2.436893 5.676153 0.000000 2.397437 5.950115 4.925220 5.343988 4.209039 3.628835 5.673599 2.483433 3.855401 1.408828 4.901291 2.841475 0.000000 4.224870 7.157800 4.332320 7.242023 4.908574 5.008193 6.376881 2.455889 3.823338 2.803017 6.484733 1.404190 2.456891 0.000000 3.690790 7.079041 5.157151 6.700602 5.076606 4.782607 6.581201 2.844372 4.339438 2.420631 6.157893 2.449474 1.406862 1.422718 0.000000 4.374557 2.115778 3.264619 4.241973 2.190412 3.092783 1.103379 4.397731 3.082363 4.882341 3.124226 5.552007 6.269941 6.797085 7.100702 0.000000 4.374639 2.115740 3.265057 4.241879 2.190376 3.092820 1.103377 4.397926 3.082164 4.882535 3.124352 5.552347 6.270254 6.797509 7.101112 1.799778 0.000000 4.640643 6.507087 2.584603 7.302538 4.131649 4.825372 5.362189 2.156012 2.700272 3.419168 6.273858 1.095013 3.936129 2.189829 3.455113 5.612757 5.613069 0.000000 2.580857 6.203579 5.866805 5.171265 4.804603 3.944422 6.181441 3.461754 4.717368 2.164858 4.985036 3.934689 1.093568 3.461395 2.194044 6.820568 6.820866 5.029068 0.000000 5.319013 8.189652 5.001278 8.335858 5.894735 6.081364 7.330318 3.447051 4.700616 3.897453 7.564152 2.170781 3.443794 1.094467 2.183635 7.699104 7.699572 2.532025 4.364957 0.000000 4.562589 8.066670 6.231588 7.492333 6.140106 5.750719 7.641637 3.939177 5.434239 3.414562 7.064115 3.439488 2.166708 2.186234 1.094818 8.167808 8.168263 4.362375 2.528448 2.513289 0.000000 C11H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,13,7,8,5,10,9,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OOO1O1C3C3CC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s1s5;s2s5;;s3s5s8;s1s8;s2s4s6;s8;s10;s12;s13s14;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2268301 0.4577347 0.3340771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27828 LenC2= 4848 LenP2D= 16988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -722.493940078951 -722.435344172284 0.058595906667 -722.501623536345 -0.066279364061 -720.422880859897 2.078742676448 -722.611754639685 -2.188873779788 -722.698724729560 -0.086970089875 -722.636749902513 0.061974827047 -722.764092416708 -0.127342514195 -722.769146012136 -0.005053595428 -722.770528492230 -0.001382480095 -722.770653661590 -0.000125169360 -722.770667779002 -0.000014117412 -722.770669652037 -0.000001873035 -722.770765477714 -0.000095825676 -722.770765662197 -0.000000184484 -722.770765620863 0.000000041334 -722.770765696240 -0.000000075377 -722.770765723693 -0.000000027453 -722.770765724450 -0.000000000757 -722.770765724528 -0.000000000078 -722.770765724578 -0.000000000049 -722.770765724586 -0.000000000009 -722.770765725 22 7.195264963001e+02 -3.519695753569e+03 1.161791526718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337956. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.67D-15 1.52D-09 XBig12= 6.52D+02 1.88D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.67D-15 1.52D-09 XBig12= 3.42D+02 2.79D+00. 63 vectors produced by pass 2 Test12= 8.67D-15 1.52D-09 XBig12= 1.75D+00 1.15D-01. 63 vectors produced by pass 3 Test12= 8.67D-15 1.52D-09 XBig12= 2.62D-03 5.12D-03. 60 vectors produced by pass 4 Test12= 8.67D-15 1.52D-09 XBig12= 7.51D-07 8.84D-05. 16 vectors produced by pass 5 Test12= 8.67D-15 1.52D-09 XBig12= 3.97D-11 5.39D-07. 2 vectors produced by pass 6 Test12= 8.67D-15 1.52D-09 XBig12= 3.33D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 330 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.378 -3.873 154.324 0.009 0.008 52.807 311.722 8.824 450.253 0.029 0.057 79.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.200S Fri Dec 1 22:14:18 2017 -18.87459 -18.82995 -18.78554 -18.76889 -10.05653 -10.02335 -10.01592 -10.01566 -9.99397 -9.96506 -9.95722 -9.94855 -9.94633 -9.94198 -9.94121 -1.06322 -1.02672 -0.96758 -0.96213 -0.82177 -0.79226 -0.73597 -0.72458 -0.69002 -0.64361 -0.62095 -0.57633 -0.54958 -0.53339 -0.51728 -0.47549 -0.47478 -0.45507 -0.44215 -0.43342 -0.42996 -0.41687 -0.39379 -0.39267 -0.38680 -0.37012 -0.36885 -0.35841 -0.35023 -0.33982 -0.33057 -0.28328 -0.27253 -0.26412 -0.25461 -0.24401 -0.22641 -0.13613 -0.09216 -0.06907 -0.02877 0.00604 0.01984 0.02677 0.06931 0.08817 0.09488 0.10841 0.11254 0.12129 0.12405 0.13322 0.16046 0.17287 0.17609 0.17769 0.18938 0.19684 0.21070 0.21280 0.23068 0.24087 0.24587 0.25477 0.25943 0.26274 0.27767 0.29037 0.30414 0.31167 0.31586 0.32765 0.33204 0.33295 0.34272 0.34621 0.35392 0.36711 0.37641 0.39033 0.40744 0.41149 0.41498 0.42571 0.42892 0.46405 0.46922 0.47312 0.47866 0.49887 0.51117 0.52836 0.56775 0.58422 0.59583 0.61516 0.63243 0.67043 0.71242 0.72424 0.72710 0.73432 0.76964 0.78820 0.80917 0.82237 0.82912 0.83533 0.83724 0.85084 0.88623 0.92777 0.93173 0.94336 0.96057 0.97848 1.03044 1.06759 1.07425 1.08016 1.09987 1.11582 1.13180 1.18016 1.21784 1.27460 1.29283 1.45079 1.61212 1.66171 1.70351 1.73400 22.21911 22.41059 22.46282 22.50057 22.52992 22.54010 22.57213 22.63784 22.64771 22.70881 22.73887 41.46452 41.48363 41.52287 41.54336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C H H H H H H -0.204935 -0.208844 -0.218521 -0.182496 0.190474 -0.075343 -0.422737 0.206941 0.060451 0.205349 0.200900 -0.349727 -0.337985 -0.238440 -0.204985 0.266359 0.266350 0.283834 0.275511 0.243357 0.244487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.204935 -0.208844 -0.218521 -0.182496 0.190474 -0.075343 0.109972 0.206941 0.060451 0.205349 0.200900 -0.065893 -0.062474 0.004917 0.039502 0.00000 1.86513321e+00 1.39126062e-01 -1.35462794e-04 1.78377959e+02 -3.87259121e+00 1.54323868e+02 8.78899665e-03 7.50318231e-03 5.28073152e+01 -9.6035 -3.6695 0.0002 0.0009 0.0010 7.5202 77.4097 96.3988 140.3954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.4081 96.3943 140.3954 188.1648 205.5226 259.1356 275.6178 294.4178 337.7328 405.9335 429.5975 488.6552 500.8113 532.3704 534.3213 623.0884 629.0783 645.3676 684.3457 723.2010 739.3637 770.9194 796.1935 809.1582 857.4750 892.5322 937.3498 960.5280 978.4013 987.1119 1006.4167 1025.1532 1044.1149 1090.4270 1119.3276 1159.5889 1183.4097 1194.3341 1234.1677 1280.4965 1297.1178 1390.8199 1413.7424 1444.1942 1450.5694 1458.5933 1558.0702 1569.8589 1620.0484 1632.1049 1712.6502 3029.3715 3089.5422 3145.4033 3156.3028 3169.3303 3180.5723 6.8773 6.9611 5.9148 8.1020 4.6739 5.4251 7.7969 3.2351 8.3433 8.0061 3.7171 8.7576 5.8703 4.2040 11.0957 8.9697 9.8181 6.9979 4.2184 9.3589 7.1229 2.0096 1.9875 7.8654 7.9423 1.4780 10.4982 5.9059 1.3708 1.7711 1.3390 2.0842 8.6572 2.4747 1.0725 1.4948 1.9012 2.0277 4.6581 1.6657 1.6421 7.9297 7.1839 2.6589 1.1052 2.6728 8.9529 7.8652 7.1137 9.9838 12.9788 1.0579 1.1072 1.0865 1.0906 1.0956 1.1001 0.0243 0.0381 0.0687 0.1690 0.1163 0.2146 0.3490 0.1652 0.5607 0.7773 0.4042 1.2321 0.8675 0.7020 1.8664 2.0518 2.2892 1.7172 1.1640 2.8840 2.2941 0.7037 0.7423 3.0342 3.4406 0.6937 5.4346 3.2104 0.7731 1.0168 0.7991 1.2905 5.5606 1.7337 0.7917 1.1843 1.5687 1.7041 4.1803 1.6091 1.6279 9.0375 8.4596 3.2674 1.3701 3.3503 12.8053 11.4204 11.0002 15.6690 22.4297 5.7202 6.2265 6.3332 6.4011 6.4841 6.5571 1.2846 8.1076 1.5675 6.3306 7.6514 0.1513 9.6983 1.3957 0.8295 1.5079 5.4831 0.1779 5.0229 1.6012 0.9025 4.8311 1.8418 8.6202 19.3544 1.9235 2.8026 69.4434 26.1250 2.1627 26.3946 0.4391 24.7114 108.3294 3.5663 0.0366 0.0656 16.5588 41.3493 39.1495 0.1138 3.8153 56.6750 12.8496 13.4309 27.7072 4.7445 5.5841 98.7828 51.3260 21.5994 1.1774 109.2439 44.5113 50.5636 120.0820 380.0773 5.4375 3.2302 3.4574 2.0841 8.5299 10.9019 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.30 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 -0.08 0.00 0.00 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